1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 513852
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H20N6O3/c1-12-7-19-17(20-12)10-23(2)18(25)14-9-24(22-21-14)8-13-11-26-15-5-3-4-6-16(15)27-13/h3-7,9,13H,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: KQDIEPASJKMIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2609403
• LogD (pH = 7.4): 0.8700292
• Log P: 0.889233
• Molar Refractivity: 108.0207 cm^3
• Polarizability: 36.6961 Å^3
• Polar Surface Area: 98.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.58
• LOG S: -2.7
• Polar Surface Area: 98.16 Å^2
• Rotatable Bonds: 5